N-[4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenyl]acetamide

• ChemBase编号: 773492
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c12C(N(CCc1[nH]cn2)Cc1ccc(NC(=O)C)cc1)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H24N4OS/c1-13(23)21-15-5-3-14(4-6-15)11-22-9-7-16-18(20-12-19-16)17(22)8-10-24-2/h3-6,12,17H,7-11H2,1-2H3,(H,19,20)(H,21,23)
• InChIKey: GKLXBCUSVYFLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenyl]acetamide
• 别名: N-[4-({4-[2-(methylthio)ethyl]-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.981216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15860231
• LogD (pH = 7.4): 1.6060065
• Log P: 1.7912087
• 摩尔折射率: 101.389 cm^3
• 极化性: 38.278988 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.52
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6